ID: ALA2286695

Max Phase: Preclinical

Molecular Formula: C25H24Cl2N10O4

Molecular Weight: 599.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])/N=C1/N(Cc2ccc(Cl)nc2)CCN1Cc1cccc(N2CCN(Cc3ccc(Cl)nc3)/C2=N\[N+](=O)[O-])c1

Standard InChI:  InChI=1S/C25H24Cl2N10O4/c26-22-6-4-19(13-28-22)16-33-9-8-32(24(33)30-36(38)39)15-18-2-1-3-21(12-18)35-11-10-34(25(35)31-37(40)41)17-20-5-7-23(27)29-14-20/h1-7,12-14H,8-11,15-17H2/b30-24+,31-25+

Standard InChI Key:  AAMQHSYKQGQWQP-AMLXCYGQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 599.44

Molecular Weight (Monoisotopic): 598.1359

AlogP: 3.52

#Rotatable Bonds: 9

Polar Surface Area: 149.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.13

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -0.89

References

1. KAGABU S, IWAYA K, KONISHI H, SAKAI A, ITAZU Y, KIRIYAMA K, NISHIMURA K.  (2002)  Synthesis of Alkylene-Tethered Bis-Imidacloprid Derivatives as Highly Insecticidal and Nerve-Exciting Agents with Potent Affinity to [3H] Imidacloprid-Binding Sites on Nicotinic Acetylcholine Receptor,  27  (3): [10.1584/jpestics.27.249]

Source

Source(1):

• Scientific Literature